3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-1.7357 1.2015 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 1.6527 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 2.7949 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 -1.3519 0.7267 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3957 0.0611 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1499 0.0033 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4109 -2.1872 0.7107 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3785 -1.2339 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 0.7558 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 -1.7932 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 -0.2384 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 0.6174 -0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0322 -0.7442 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 -2.4603 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -1.5172 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 0.7854 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 1.7250 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 1.9294 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 0.6025 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -3.1205 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 -1.5820 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 -1.0570 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 0.3078 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 1.8134 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 -1.9617 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 -2.7427 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 0.7528 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -0.6455 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 -1.0999 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 -3.4303 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 -1.7027 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 0.8996 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 2.2901 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 1.0490 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 2.7190 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
4.2 InChl
InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12+,14+/m1/s1
4.3 InChlKey
YKLWRYOORWTCQQ-UHXUPSOCSA-N
4.4 Canonical SMILES
COC1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
4.5 lsomeric SMILES
CO[C@H]1CCN2[C@@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 一叶萩 |
Suffrutescent Securinega |
Securinega suffruticosa |
7. 相关靶点
8. 相关疾病
